1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
3 * This file is part of GROMACS.
6 * Written by the Gromacs development team under coordination of
7 * David van der Spoel, Berk Hess, and Erik Lindahl.
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12 * of the License, or (at your option) any later version.
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18 * Gnomes, ROck Monsters And Chili Sauce
32 } /* fixes auto-indentation problems */
36 #include "types/simple.h"
39 /* Structure to collect kernel data not available in forcerec or mdatoms structures.
40 * This is only used inside the nonbonded module.
45 t_blocka * exclusions;
49 /* pointers to tables */
50 t_forcetable * table_elec;
51 t_forcetable * table_vdw;
52 t_forcetable * table_elec_vdw;
55 real * energygrp_elec;
57 real * energygrp_polarization;
63 nb_kernel_t (t_nblist * nlist,
68 nb_kernel_data_t * kernel_data,
72 /* Structure with a kernel pointer and settings. This cannot be abstract
73 * since we define the kernel list statically for each architecture in a header,
74 * and use it to set up the kernel hash functions to find kernels.
76 * The electrostatics/vdw names should be obvious and correspond to the
77 * forms of the interactions calculated in this function, and the interaction
78 * modifiers describe switch/shift and similar alterations. Geometry refers
79 * to whether this kernel calculates interactions between single particles or
80 * waters (groups of 3/4 atoms) for better performance. Finally, the VF string
81 * selects whether the kernel calculates only potential, only force, or both
83 * The allowed values for kernel interactions are described by the
84 * enumerated types gmx_nbkernel_elec and gmx_nbkernel_vdw (see types/enums.h).
85 * Note that these are deliberately NOT identical to the interactions the
86 * user can set, since some user-specified interactions will be tabulated, and
87 * Lennard-Jones and Buckingham use different kernels while their setting in
88 * the input is decided by nonbonded parameter formats rather than mdp options.
90 * The interaction modifiers are described by the eintmod enum type, while
91 * the kernel geometry is decided from the neighborlist geometry, which is
92 * described by the enum gmx_nblist_kernel_geometry (again, see types/enums.h).
95 * Note that any particular implementation of kernels might not support all of
96 * these strings. In fact, some might not be supported by any architecture yet.
97 * The whole point of using strings and hashes is that we do not have to define a
98 * unique set of strings in a single place. Thus, as long as you implement a
99 * corresponding kernel, you could in theory provide any string you want.
101 typedef struct nb_kernel_info
103 nb_kernel_t * kernelptr;
104 const char * kernelname;
105 const char * architecture; /* e.g. "C", "SSE", "BlueGene", etc. */
107 const char * electrostatics;
108 const char * electrostatics_modifier;
110 const char * vdw_modifier;
111 const char * geometry;
112 const char * other; /* Any extra info you want/need to select a kernel */
113 const char * vf; /* "PotentialAndForce", "Potential", or "Force" */
119 nb_kernel_list_add_kernels(nb_kernel_info_t * new_kernelinfo,
123 nb_kernel_list_hash_init(void);
125 /* Return a function pointer to the nonbonded kernel pointer with
126 * settings according to the text strings provided. GROMACS does not guarantee
127 * the existence of accelerated kernels for any combination, so the return value
129 * In that case, you can try a different/lower-level acceleration, and
130 * eventually you need to prepare to fall back to generic kernels or change
131 * your settings and try again.
133 * The names of the text strings are obviously meant to reflect settings in
134 * GROMACS, but inside this routine they are merely used as a set of text
135 * strings not defined here. The routine will simply compare the arguments with
136 * the contents of the corresponding strings in the nb_kernel_list_t structure.
138 * This function does not check whether the kernel in question can run on the
139 * present architecture since that would require a slow cpuid call for every
143 nb_kernel_list_findkernel(FILE * log,
144 const char * architecture,
145 const char * electrostatics,
146 const char * electrostatics_modifier,
148 const char * vdw_modifier,
149 const char * geometry,
159 #endif /* _nb_kernel_h_ */